521567 -OEChem-09042102473D 50 49 0 1 0 0 0 0 0999 V2000 -1.7139 -1.4393 0.4521 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3640 -0.9938 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 -0.3217 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 -2.6884 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 -0.5697 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 0.9646 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 -0.0787 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 -3.9432 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 2.0445 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 0.3199 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 0.8795 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 3.3570 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 -5.1586 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4035 1.3064 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2299 4.4587 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 1.8629 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -1.7109 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -1.8055 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 -0.1679 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3895 -0.7215 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -0.0678 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 -2.4434 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 -2.9433 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 0.2336 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 -1.4124 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 0.7259 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 1.3805 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 -0.8657 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 0.7815 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 -4.1827 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 -3.7494 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 1.6703 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 2.2423 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -0.5525 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 1.0733 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 0.1211 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 1.7405 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 3.7092 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3071 3.1755 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -4.9664 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -6.0209 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0169 -5.4211 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9906 2.0686 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6904 0.4489 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 5.3704 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2013 4.1576 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 4.6939 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3858 2.1619 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0924 1.1131 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3885 2.7415 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 M END > 521567 > 1 > 1 261 351 222 130 332 58 5 52 12 199 101 348 355 353 36 224 17 80 354 255 339 139 285 61 39 356 169 148 253 110 41 179 263 70 102 161 191 129 182 236 132 15 239 125 115 174 25 106 176 170 226 326 27 211 337 193 357 21 24 232 230 184 274 49 59 134 163 246 266 11 217 89 118 244 218 10 296 63 33 349 334 350 238 45 280 16 275 44 183 23 345 347 279 107 210 146 316 99 313 166 291 109 156 249 340 93 47 278 352 190 28 294 120 116 31 257 283 75 299 264 30 40 209 213 142 150 34 320 165 256 112 259 343 327 152 195 55 219 50 188 85 113 243 65 90 123 175 225 96 155 137 84 94 8 297 6 68 76 86 145 171 196 144 46 29 136 14 304 87 335 288 333 187 108 248 57 185 323 336 37 270 250 121 69 141 32 194 271 42 19 293 247 9 126 307 208 100 159 20 83 111 302 162 269 147 88 330 203 272 117 180 60 312 303 18 114 158 77 310 289 242 53 95 81 105 133 338 91 318 178 48 306 215 97 135 308 305 273 22 98 309 189 78 277 160 301 56 292 286 54 207 214 328 319 192 38 3 315 4 124 287 7 67 229 212 157 151 300 73 131 281 2 331 167 240 311 216 138 71 227 206 322 234 13 79 200 298 321 26 140 66 202 92 154 265 284 128 127 204 172 267 233 314 237 346 186 153 64 104 317 254 43 103 221 51 231 201 198 119 251 181 268 223 276 122 35 173 262 252 344 324 220 245 197 290 168 62 329 177 342 258 228 295 282 235 72 241 164 82 143 205 260 341 74 149 325 > 0 > 12 > 3 1 13 hydrophobe 1 15 hydrophobe 1 16 hydrophobe > 16 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0007F55F00000001 > 1.9617 > 15.224 > 10680689 15 18193565682287176114 10937287 8 18338794490478385581 11056379 131 18266746972840013590 12173636 292 18411132537406794119 12788726 201 18191011499068969563 13955234 65 17760939437688537129 14123255 52 18265332803065087753 14251764 75 18124883352370813921 14508225 48 17766269156779536527 16988056 13 16966599370361282709 17539 30 18125996311366496567 17834072 32 18336548205244914068 18785283 64 17904480701842872363 20101258 96 17976548534745042242 20645477 56 18343028825588952698 20671657 1 17691408504223004509 21426921 1 18266741475033857290 23557571 272 18129673031368603284 266924 87 18340477907838464983 270888 7 18263924341323245653 3057174 1 18199180685879588655 531348 171 18409736184047749018 6327066 14 18334571292118083357 77188 2 17474108077997743671 7808743 9 18408602543708142400 > 329.27 11.24 6.57 0.88 22.46 4.81 -0.04 -17.02 1.54 -10.23 1.66 -0.02 0.12 -0.02 > 586.276 > 215.1 > 2 5 10 $$$$